Molecular charge distribution of CO

The difference electron density of CO is studied by comparison of several calculations. It is shown that the Hartree-Fock-Slater and Hartree-Fock methods yield equally good charge-distributions and that the use of minimal basis sets should be avoided

Crystal structure and charge distribution of pyrazine: effects of extinction, thermal diffuse scattering and series termination

The crystal structure and electronic charge distribution of pyrazine (1,4-diazabenzene) has been determined at 184 K by X-ray methods. The structural results of Wheatley [Acta Cryst. (1957), 10, 182-187] have been confirmed. A clear indication of bonding effects is obtained. Neither positional and thermal parameters nor difference-Fourier maps are affected by extinction. The effect of thermal diffuse scattering (TDS) on positional parameters is also negligible. However, after correction for TDS, thermal parameters increase significantly. The difference-Fourier map is influenced by TDS as well as the inclusion of high-order Fourier terms

Charge distribution in the nitrate ion

The difference electron density in the nitrate ion is studied by comparison of some Hartree-Fock-Slater calculations. It is shown that good qualitative agreement with experiment is obtained

Crushing singularities in spacetimes with spherical, plane and hyperbolic symmetry

It is shown that the initial singularities in spatially compact spacetimes with spherical, plane or hyperbolic symmetry admitting a compact constant mean curvature hypersurface are crushing singularities when the matter content of spacetime is described by the Vlasov equation (collisionless matter) or the wave equation (massless scalar field). In the spherically symmetric case it is further shown that if the spacetime admits a maximal slice then there are crushing singularities both in the past and in the future. The essential properties of the matter models chosen are that their energy-momentum tensors satisfy certain inequalities and that they do not develop singularities in a given regular background spacetime.Comment: 19 page

The Essential Interactions in Oxides and Spectral Weight Transfer in Doped Manganites

We calculate the value of the Fr\"ohlich electron-phonon interaction in manganites, cuprates, and some other charge-transfer insulators and show that this interaction is much stronger than any relevant magnetic interaction. A polaron shift due to the Fr\"ohlich interaction, which is about 1 eV, suggests that carriers in those systems are small (bi)polarons at all temperatures and doping levels, in agreement with the oxygen isotope effect and other data. An opposite conclusion, recently suggested in the literature, is shown to be incorrect. The frequency and temperature dependence of the optical conductivity of ferromagnetic manganites is explained within the framework of the bipolaron theory.Comment: 6 pages, REVTeX 3.1 with 3 eps-figures. Journal versio